Open AccessPharmacophore modeling and 3D quantitative structure-activity relationship analysis of febrifugine analogues as potent antimalarial agent
Author(s) -
Debanjan Sen,
Tapan K. Chatterjee
Publication year - 2013
Publication title -
journal of advanced pharmaceutical technology and research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 33
eISSN - 2231-4040
pISSN - 0976-2094
DOI - 10.4103/2231-4040.107501
Subject(s) - pharmacophore , quantitative structure–activity relationship , virtual screening , chemistry , stereochemistry , ligand (biochemistry) , computational biology , biology , biochemistry , receptor
Febrifugine and its derivatives are effective against Plasmodium falciparum. Using PHASE algorithm, a five-point pharmacophore model with two hydrogen bond acceptor (A), one positively ionizable (P) and two aromatic rings (R), was developed to derive a predictive ligand-based statistically significant 3D-quantitative structure-activity relationship (QSAR) model (r(2) = 0.972, SD = 0.3, F = 173.4, Q(2) = 0.712, RMSE = 0.3, Person-R = 0.94, and r(2) pred = 0.8) to explicate the structural attributes crucial for antimalarial activity. The developed pharmacophore model and 3D QSAR model can be a substantial tool for virtual screening and related antimalarial drug discovery research.